Sn9(Cl5O2)2
Alexandria ALEXAlex-ID: agm008090973 · Space group: P4/n (#85)
Basic Information
Formula
Sn9(Cl5O2)2
Alex-ID
agm008090973
Elements
3
Sites
46
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
1,181.81
ų
Cell a
11.9237
Å
Cell b
11.9237
Å
Cell c
8.3123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sn9(Cl5O2)2
Sn
18.00 · 39.1%
Cl
20.00 · 43.5%
O
8.00 · 17.4%
Energy & Stability
Energy above hull
0.0091
eV/atom
Formation energy
-1.4869
eV/atom
Corrected total energy
-205.1918
eV
Raw total energy
-199.5735
eV
Electronic Structure
Indirect band gap
2.7180
eV
Direct band gap
2.7180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B9C10_0_spg85
Decomposition
Sn3(ClO)2 SnCl2
Computed at
2024-09-13 12:53:06.441216
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008090973).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008090973
data_agm008090973
_cell_length_a 11.92375
_cell_length_b 11.92375
_cell_length_c 8.31229
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1181.80541
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn1 Sn 0.86347 0.06065 0.35405 1.00000
Sn2 Sn 0.13653 0.93935 0.35405 1.00000
Sn3 Sn 0.43935 0.36347 0.35405 1.00000
Sn4 Sn 0.56065 0.63653 0.35405 1.00000
Sn5 Sn 0.63653 0.43935 0.64595 1.00000
Sn6 Sn 0.36347 0.56065 0.64595 1.00000
Sn7 Sn 0.06065 0.13653 0.64595 1.00000
Sn8 Sn 0.93935 0.86347 0.64595 1.00000
Sn9 Sn 0.09158 0.23450 0.19069 1.00000
Sn10 Sn 0.90842 0.76550 0.19069 1.00000
Sn11 Sn 0.26550 0.59158 0.19069 1.00000
Sn12 Sn 0.73450 0.40842 0.19069 1.00000
Sn13 Sn 0.40842 0.26550 0.80931 1.00000
Sn14 Sn 0.59158 0.73450 0.80931 1.00000
Sn15 Sn 0.23450 0.90842 0.80931 1.00000
Sn16 Sn 0.76550 0.09158 0.80931 1.00000
Sn17 Sn 0.50000 0.00000 0.19645 1.00000
Sn18 Sn 0.00000 0.50000 0.80355 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.50000 0.00000 1.00000
Cl3 Cl 0.70743 0.87298 0.14501 1.00000
Cl4 Cl 0.29257 0.12702 0.14501 1.00000
Cl5 Cl 0.62702 0.20743 0.14501 1.00000
Cl6 Cl 0.37298 0.79257 0.14501 1.00000
Cl7 Cl 0.79257 0.62702 0.85499 1.00000
Cl8 Cl 0.20743 0.37298 0.85499 1.00000
Cl9 Cl 0.87298 0.29257 0.85499 1.00000
Cl10 Cl 0.12702 0.70743 0.85499 1.00000
Cl11 Cl 0.68331 0.87235 0.60299 1.00000
Cl12 Cl 0.31669 0.12765 0.60299 1.00000
Cl13 Cl 0.62765 0.18331 0.60299 1.00000
Cl14 Cl 0.37235 0.81669 0.60299 1.00000
Cl15 Cl 0.81669 0.62765 0.39701 1.00000
Cl16 Cl 0.18331 0.37235 0.39701 1.00000
Cl17 Cl 0.87235 0.31669 0.39701 1.00000
Cl18 Cl 0.12765 0.68331 0.39701 1.00000
Cl19 Cl 0.50000 0.00000 0.89780 1.00000
Cl20 Cl 0.00000 0.50000 0.10220 1.00000
O1 O 0.04911 0.10968 0.37869 1.00000
O2 O 0.95089 0.89032 0.37869 1.00000
O3 O 0.39032 0.54911 0.37869 1.00000
O4 O 0.60968 0.45089 0.37869 1.00000
O5 O 0.45089 0.39032 0.62131 1.00000
O6 O 0.54911 0.60968 0.62131 1.00000
O7 O 0.10968 0.95089 0.62131 1.00000
O8 O 0.89032 0.04911 0.62131 1.00000
